N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butane-1-sulfonamide

C13H16Cl2N4O2S — CID 22772004

IUPACN-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C13H16Cl2N4O2S/c1-2-3-6-22(20,21)18-13-16-9-19(17-13)8-10-4-5-11(14)12(15)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,18)
InChIKeyCVHZRCURYCSVSG-UHFFFAOYSA-N
MW363.27 g/mol
LogP3.17
Rot. Bonds7

About N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butane-1-sulfonamide

N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butane-1-sulfonamide (PubChem CID 22772004) has the molecular formula C13H16Cl2N4O2S and a molecular weight of 363.27 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butane-1-sulfonamide
PubChem CID22772004
Molecular FormulaC13H16Cl2N4O2S
Molecular Weight363.27 g/mol
Exact Mass362.04
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C13H16Cl2N4O2S/c1-2-3-6-22(20,21)18-13-16-9-19(17-13)8-10-4-5-11(14)12(15)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,18)
InChIKeyCVHZRCURYCSVSG-UHFFFAOYSA-N
XLogP3.17
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]propane-1-sulfonamide
CID 154751918
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide
CID 17022679
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-4-sulfonamide
CID 17022537
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 22772007
1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea
CID 4772594
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]naphthalene-2-sulfonamide
CID 22771997
4-butyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771728
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]butane-1-sulfonamide
CID 17376266
N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methanesulfonamide
CID 22771959
N-[3-(pyrazol-1-ylmethyl)phenyl]butane-1-sulfonamide
CID 22205844
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 22771837
2-(4-chloro-5-methylpyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19520726

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butane-1-sulfonamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butane-1-sulfonamide (CID 22772004) is N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butane-1-sulfonamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butane-1-sulfonamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butane-1-sulfonamide is CCCCS(=O)(=O)Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butane-1-sulfonamide?
The InChIKey is CVHZRCURYCSVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N4O2S/c1-2-3-6-22(20,21)18-13-16-9-19(17-13)8-10-4-5-11(14)12(15)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,18).
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butane-1-sulfonamide?
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butane-1-sulfonamide has a molecular weight of 363.27 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butane-1-sulfonamide is sourced from PubChem (CID 22772004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).